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PUBCHEM-ZINC05284398

 MMsINC code: MMs03232418
Type: Neutral
Formula: C5H12S2
SMILES:   SCC(CS)(C)C
InChI:   InChI=1/C5H12S2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.283 g/mol  logS: -2.17277  SlogP: 1.8722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.392046  Sterimol/B1: 2.11635  Sterimol/B2: 2.37442  Sterimol/B3: 3.88045
  Sterimol/B4: 4.87481  Sterimol/L: 10.082 
 
 Surface and Volume Properties
  Accessible surface: 312.077  Positive charged surface: 196.306  Negative charged surface: 115.77  Volume: 136.75
  Hydrophobic surface: 196.306  Hydrophilic surface: 115.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.